Molecular motions in drug design: the coming age of the metadynamics method. (Articolo in rivista)

Type
Label
  • Molecular motions in drug design: the coming age of the metadynamics method. (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s10822-011-9415-3 (literal)
Alternative label
  • BIARNÉS X, BONGARZONE S, VARGIU A.V, CARLONI P, RUGGERONE P (2011)
    Molecular motions in drug design: the coming age of the metadynamics method.
    in Journal of computer-aided molecular design (Dordr., Online); Springer, Dordrecht (Paesi Bassi)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • BIARNÉS X, BONGARZONE S, VARGIU A.V, CARLONI P, RUGGERONE P (literal)
Pagina inizio
  • 395 (literal)
Pagina fine
  • 402 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 25 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Note
  • PubMe (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Cagliari, Dept Phys, Cagliari, Italy, CNR, Ist Officina Mat, Unita SLACS, Cagliari, Italy, Scuola Int Super Studi Avanzati, Trieste, Italy Forschungszentrum Julich, German Res Sch, D-52425 Julich, Germany Rhein Westfal TH Aachen, Aachen, Germany (literal)
Titolo
  • Molecular motions in drug design: the coming age of the metadynamics method. (literal)
Abstract
  • Metadynamics is emerging as a useful free energy method in physics, chemistry and biology. Recently, it has been applied also to investigate ligand binding to biomolecules of pharmacological interest. Here, after introducing the basic idea of the method, we review applications to challenging targets for pharmaceutical intervention. We show that this methodology, especially when combined with a variety of other computational approaches such as molecular docking and/or molecular dynamics simulation, may be useful to predict structure and energetics of ligand/target complexes even when the targets lack a deep binding cavity, such as DNA and proteins undergoing fibrillation in neurodegenerative diseases. Furthermore, the method allows investigating the routes of molecular recognition and the associated binding energy profiles, providing a molecular interpretation to experimental data. (literal)
Editore
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
Editore di
Insieme di parole chiave di
data.CNR.it